| 학회 |
한국화학공학회 |
| 학술대회 |
2013년 가을 (10/23 ~ 10/25, 대구 EXCO) |
| 권호 |
19권 2호, p.2010 |
| 발표분야 |
촉매 및 반응공학 |
| 제목 |
Sulfur tolerance mechanisms of the samarium (Sm)-doped cerium oxide (CeO2) from first-principles |
| 초록 |
The modification of Ni-based anode by CeO2-based materials has been considered a promising candidate for reducing sulfur poisoning since the oxygen storage capability (OSC) of CeO2-based materials is expected to greatly enhance the sulfur tolerance. However, the underlying mechanism that governs the sulfur tolerance of CeO2-based materials still remains unclear. The current study investigates the role of samarium (Sm) in determining the sulfur tolerance of Sm doped-CeO2 (SmxCe1-xO2) using density functional theory calculations. For this, we examined how H2S is decomposed and SO2 is formed on SmxCe1-xO2 and CeO2, and analyzed the electronic structures of the surfaces to better understand the origin of sulfur tolerance in CeO2-based materials. We demonstrate that Sm doping depletes electron density of lattice oxygen facilitating oxygen vacancy formation and promotes H2S decomposition and SO2 formation by stabilizing S and lowering SO2 desorption energy. The enhanced S interaction on Sm doped-CeO2 is attributed to the Sm 4f orbital that fills O 2p-Ce 4f gap of CeO2. |
| 저자 |
임동희, 김희수, 윤성필, 한종희, 남석우, 함형철
|
| 소속 |
한국과학기술(연) |
| 키워드 |
Sm-doped CeO2; 황피독; Density functional theory
|
| E-Mail |
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| VOD |
VOD 보기 |
| 원문파일 |
초록 보기 |
